POTLIB

An Online Library of Potential Energy Surfaces

Y. Shu, Z. Varga, A. W. Jasper, B. C. Garrett, J. Espinosa-García, J. C. Corchado, R. J. Duchovic,
Y. L. Volobuev, G. C. Lynch, K. R. Yang, T. C. Allison, A. F. Wagner, and D. G. Truhlar

BROWSE POTENTIALS
Search and download from the POTLIB online library
STANDARD INTERFACES
Review POTLIB's general and well-defined standard interfaces
UTILITIES
A collection of useful routines

Other online collections of potential energy surfaces

  • Bowman group, Emory University

  • Sathyamurthy group, Indian Institute of Technology

    		•
    About

    POTLIB is a library of global and semiglobal potential energy surface subprograms. The library currently features 410 entries. When one calls the routine of a single-state entry, it returns the ground-electronic state adiabatic potential energy surface at the input geometry. In addition, some entries also return the gradient of the surface. When one calls a multi-state entry, it returns a diabetic pottial energy matrix. If the entry also has the gradient of the DPEM, one can compute adiabatic surfaces, their gradients, and the nonadiabatic coupling vectors (NACs) from the DPEM and its gradient by diagonalization. Some but not all of the routines conform to one of a set of standard interfaces. The goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs.

    Distribution policy

    Potential energy routines may be freely downloaded and used. If a potential routine is used for published work, users are asked agree to the following terms:

    1. The publication should give the original reference for the potential that is shown in downloaded files.

    2. The publication should reference the online POTLIB library

    Y. Shu, Z. Varga, A. W. Jasper, B. C. Garrett, J. Espinosa-García, J. C. Corchado, R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, K. R. Yang, T. C. Allison, A. F. Wagner, and D. G. Truhlar, POTLIB, http://comp.chem.umn.edu/potlib.

    Contributions to POTLIB

    POTLIB welcomes contributed potential energy subroutines. Please submit your routines to Ahren Jasper (ajasper@anl.gov).

    Although it is encouraged that the contributed routines conform to one of the standard interfaces, it is not necessary.

    POTLIB-2001

    POTLIB builds on the POTLIB-2001 library, originally published in the CPC Program Library:
    R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, D. G. Truhlar, T. C. Allison, A. F. Wagner, B. C. Garrett, and J. C. Corchado, "POTLIB:   A Potential Energy Surface Library for Chemical Systems", Computer Physics Communications 144, 169-187 (2002), 156, 319-322(E) (2004) (article) (program).